(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one

C25H28N2O6 — CID 57408558

IUPAC(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
SMILESCO[C@]1([C@]2(O)C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-23(2)32-15-19(33-23)20-24(30,21(28)27(20)14-16-10-6-5-7-11-16)25(31-4)17-12-8-9-13-18(17)26(3)22(25)29/h5-13,19-20,30H,14-15H2,1-4H3/t19-,20+,24-,25+/m1/s1
InChIKeyWALWTWKESULXPR-GRADPPADSA-N
MW452.51 g/mol
LogP1.80
Rot. Bonds5

About (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one

(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one (PubChem CID 57408558) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
PubChem CID57408558
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
SMILESCO[C@]1([C@]2(O)C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C25H28N2O6/c1-23(2)32-15-19(33-23)20-24(30,21(28)27(20)14-16-10-6-5-7-11-16)25(31-4)17-12-8-9-13-18(17)26(3)22(25)29/h5-13,19-20,30H,14-15H2,1-4H3/t19-,20+,24-,25+/m1/s1
InChIKeyWALWTWKESULXPR-GRADPPADSA-N
XLogP1.80
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one with MolForge

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Related Compounds

(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408557
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
(1S,4R)-2-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-phenyl-7-prop-2-enyl-5-oxa-2-azaspiro[3.4]oct-7-en-3-one
CID 102276908
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 66574015
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(2R)-1-benzyl-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-2,5-dihydropyrrole
CID 101016406
(3S)-1-benzyl-3-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-propan-2-ylindol-2-one
CID 102352947
(3R,4S)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]azetidin-2-one
CID 10046868
methyl (2E)-2-[(4aS,8aR)-5-benzyl-2,2-dimethyl-4a,7,8,8a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyridin-6-ylidene]acetate
CID 10735265
1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one
CID 655041
(2R)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydropyridin-4-one
CID 100967043

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The IUPAC name of (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one (CID 57408558) is (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one.
What is the SMILES notation for (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The canonical SMILES for (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one is CO[C@]1([C@]2(O)C(=O)N(Cc3ccccc3)[C@H]2[C@H]2COC(C)(C)O2)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
The InChIKey is WALWTWKESULXPR-GRADPPADSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-23(2)32-15-19(33-23)20-24(30,21(28)27(20)14-16-10-6-5-7-11-16)25(31-4)17-12-8-9-13-18(17)26(3)22(25)29/h5-13,19-20,30H,14-15H2,1-4H3/t19-,20+,24-,25+/m1/s1.
What are the key properties of (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one?
(3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one has a molecular weight of 452.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S,3S)-1-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one is sourced from PubChem (CID 57408558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).